(2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

C32H43N5O5 — CID 123579424

About (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (PubChem CID 123579424) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
• PubChem CID: 123579424
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
• SMILES: CCC[C@@H]1CC=Cc2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC1=O
• InChI: InChI=1S/C32H43N5O5/c1-6-9-22-10-7-11-26-17-25-16-23(13-14-24(25)18-33-26)20(4)34-29(38)27-12-8-15-37(36-27)31(40)21(5)35-30(39)28(19(2)3)42-32(22)41/h7,11,13-14,16-22,27-28,36H,6,8-10,12,15H2,1-5H3,(H,34,38)(H,35,39)/t20-,21+,22-,27+,28+/m1/s1
• InChIKey: SISMAJDCFWUULW-QAYUVXTJSA-N
• XLogP: 3.81
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (CID 123579424) is (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is CCC[C@@H]1CC=Cc2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC1=O.

What is the InChIKey of (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The InChIKey is SISMAJDCFWUULW-QAYUVXTJSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-6-9-22-10-7-11-26-17-25-16-23(13-14-24(25)18-33-26)20(4)34-29(38)27-12-8-15-37(36-27)31(40)21(5)35-30(39)28(19(2)3)42-32(22)41/h7,11,13-14,16-22,27-28,36H,6,8-10,12,15H2,1-5H3,(H,34,38)(H,35,39)/t20-,21+,22-,27+,28+/m1/s1.

What are the key properties of (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone has a molecular weight of 577.73 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 123579424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).